Dataset

JARVIS_Open_Catalyst_All



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Name JARVIS_Open_Catalyst_All
Extended ID JARVIS_Open_Catalyst_All_ChanussotDasGoyalLavrilShuaibiRiviereTranHeras-DomingoHoHuPalizhatiSriramWoodYoonParikhZitnickUlissi__DS_3u17g7ukggi5_0
Description The JARVIS_Open_Catalyst_All dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset contains configurations from the Open Catalyst Project (OCP) 460328 training, rest validation and test dataset. JARVIS is a set of tools and datasets built to meet current materials design challenges.
Authors Lowik Chanussot
Abhishek Das
Siddharth Goyal
Thibaut Lavril
Muhammed Shuaibi
Morgane Riviere
Kevin Tran
Javier Heras-Domingo
Caleb Ho
Weihua Hu
Aini Palizhati
Anuroop Sriram
Brandon Wood
Junwoong Yoon
Devi Parikh
C. Lawrence Zitnick
Zachary Ulissi
Elements C (2.12%)
H (4.17%)
O (1.15%)
Os (0.69%)
Re (0.6%)
S (4.87%)
V (2.14%)
Na (1.14%)
P (3.06%)
Tl (0.54%)
Ca (2.0%)
Mo (1.61%)
N (2.47%)
Au (1.38%)
Cd (0.65%)
Ta (1.9%)
Ag (1.16%)
Zn (1.84%)
In (1.57%)
Mn (1.17%)
Ni (2.57%)
Ir (1.42%)
W (0.92%)
Ge (2.05%)
Sr (1.12%)
Hg (0.55%)
Pd (2.85%)
Ti (4.01%)
Sb (1.34%)
Y (1.63%)
Zr (2.38%)
Al (4.26%)
Cu (1.81%)
Se (2.76%)
Hf (2.91%)
Nb (1.83%)
Cr (1.24%)
As (2.07%)
Co (1.61%)
Fe (1.31%)
Si (3.8%)
K (0.81%)
Ga (2.65%)
Pt (2.44%)
Sc (1.7%)
Sn (1.6%)
Ru (1.54%)
Cl (1.03%)
Cs (0.28%)
Pb (0.76%)
Tc (0.83%)
Te (2.08%)
Bi (0.73%)
Rb (0.47%)
Rh (2.37%)
B (0.05%)
Number of Data Objects 485,262
Number of Configurations 485,269
Number of Atoms 37,728,919
Links https://doi.org/10.1021/acscatal.0c04525
https://figshare.com/ndownloader/files/40902845
https://jarvis.nist.gov/
https://github.com/Open-Catalyst-Project/ocp
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects Too many to display
ColabFit ID DS_3u17g7ukggi5_0
Files colabfitspec.json

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